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CHEMBRIDGE-ZINC01172752

 MMsINC code: MMs00679617
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(Cc1cc(ccc1)C)c1ccc(cc1)\C=C(\C(=O)NCc1ccc(OC)cc1)/C#N
InChI:   InChI=1/C26H24N2O3/c1-19-4-3-5-22(14-19)18-31-25-12-6-20(7-13-25)15-23(16-27)26(29)28-17-21-8-10-24(30-2)11-9-21/h3-15H,17-18H2,1-2H3,(H,28,29)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.53427  SlogP: 5.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313592  Sterimol/B1: 2.16601  Sterimol/B2: 4.53698  Sterimol/B3: 5.88753
  Sterimol/B4: 6.49927  Sterimol/L: 23.5381 
 
 Surface and Volume Properties
  Accessible surface: 766.411  Positive charged surface: 463.85  Negative charged surface: 302.561  Volume: 413.875
  Hydrophobic surface: 645.994  Hydrophilic surface: 120.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.